2-[(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile

C15H21NO — CID 116931503

IUPAC2-[(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile
SMILESCCC(C#N)Cc1ccc(OC)c(C(C)C)c1
InChIInChI=1S/C15H21NO/c1-5-12(10-16)8-13-6-7-15(17-4)14(9-13)11(2)3/h6-7,9,11-12H,5,8H2,1-4H3
InChIKeyVBGVPVLHXIWFHF-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.91
Rot. Bonds5

About 2-[(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile

2-[(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile (PubChem CID 116931503) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-[(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile.

Molecular Properties

Compound Name2-[(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile
PubChem CID116931503
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name2-[(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile
SMILESCCC(C#N)Cc1ccc(OC)c(C(C)C)c1
InChIInChI=1S/C15H21NO/c1-5-12(10-16)8-13-6-7-15(17-4)14(9-13)11(2)3/h6-7,9,11-12H,5,8H2,1-4H3
InChIKeyVBGVPVLHXIWFHF-UHFFFAOYSA-N
XLogP3.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-ethyl-4-methoxyphenyl)methyl]butanenitrile
CID 116931524
2-[(2-methoxy-5-propan-2-ylphenyl)methyl]butanenitrile
CID 116931504
ethane;4-ethyl-1-methoxy-2-propan-2-ylbenzene
CID 142904344
2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hydroxypropanenitrile
CID 82350295
2-[amino-(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile
CID 116946160
4-[(4-methoxy-3-propan-2-ylphenyl)methylamino]butanenitrile
CID 115231672
2-(4-methoxy-3-propan-2-ylbenzoyl)butanenitrile
CID 116923679
2-[(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methyl]butanenitrile
CID 116960530
2-[amino-(5-ethyl-2-methoxyphenyl)methyl]butanenitrile
CID 116946182
2-(4-methoxy-3-propan-2-ylphenyl)ethanethiol
CID 82126770
2-(aminomethyl)-3-(4-methoxy-3-propan-2-ylphenyl)propan-1-ol
CID 83926810
4-(isocyanatomethyl)-1-methoxy-2-propan-2-ylbenzene
CID 82283009

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile?
The IUPAC name of 2-[(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile (CID 116931503) is 2-[(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile.
What is the SMILES notation for 2-[(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile?
The canonical SMILES for 2-[(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile is CCC(C#N)Cc1ccc(OC)c(C(C)C)c1.
What is the InChIKey of 2-[(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile?
The InChIKey is VBGVPVLHXIWFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-5-12(10-16)8-13-6-7-15(17-4)14(9-13)11(2)3/h6-7,9,11-12H,5,8H2,1-4H3.
What are the key properties of 2-[(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile?
2-[(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile has a molecular weight of 231.34 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile is sourced from PubChem (CID 116931503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).